N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 505177
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(CN(c2c3c(nc(n2)C)scc3)C)c([nH]nc1C)C
• Canonical SMILES: Cc1nc2sccc2c(n1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H17N5S/c1-8-12(9(2)18-17-8)7-19(4)13-11-5-6-20-14(11)16-10(3)15-13/h5-6H,7H2,1-4H3,(H,17,18)
• InChIKey: WUWLKUQTIWDHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.043193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.877701
• LogD (pH = 7.4): 2.9853823
• Log P: 2.9869368
• 摩尔折射率: 83.4227 cm^3
• 极化性: 30.564247 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3